MassBank Record: TY000238

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Paeoniflorin; LC-ESI-ITTOF; MS2; [M+NH4]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000238
RECORD_TITLE: Paeoniflorin; LC-ESI-ITTOF; MS2; [M+NH4]+
DATE: 2016.01.19 (Created 2010.10.22, modified 2013.08.28)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Paeoniflorin
CH$NAME: Peoniflorin
CH$NAME: [1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha)]-5b-[(Benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl beta-D-glucopyranoside
CH$NAME: (1aR,2S,3aR,5R,5aR,5bS)-5b-[(Benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl beta-D-glucopyranoside
CH$COMPOUND_CLASS: Natural Product; monoterpene glycoside
CH$FORMULA: C23H28O11
CH$EXACT_MASS: 480.16316000000000485670170746743679046630859375
CH$SMILES: C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
CH$IUPAC: InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
CH$LINK: CAS 23180-57-6
CH$LINK: INCHIKEY YKRGDOXKVOZESV-WRJNSLSBSA-N
CH$LINK: PUBCHEM CID:442534

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.390267 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: PRECURSOR_M/Z 498.193500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0fb9-0905100000-dcf1478824edd876b59f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  105.627000 436108.000000 8
  151.073400 735542.000000 14
  152.079000 313583.000000 6
  161.060200 4154638.000000 80
  162.061800 2063674.000000 40
  179.074600 52045141.000000 999
  179.190400 669474.000000 13
  179.306100 1123917.000000 22
  179.473500 644703.000000 12
  179.653700 270105.000000 5
  180.079000 10339190.000000 198
  181.073400 704494.000000 14
  197.071300 1587652.000000 30
  197.287200 262285.000000 5
  198.084400 948498.000000 18
  301.111100 29151994.000000 560
  301.261200 412206.000000 8
  301.444700 690539.000000 13
  301.628300 491058.000000 9
  302.112500 11387553.000000 219
  302.413200 246150.000000 5
  303.115500 486448.000000 9
  319.114800 4826293.000000 93
  320.111200 1144167.000000 22
  341.128700 620641.000000 12
  463.162400 5764455.000000 111
  464.155600 2991037.000000 57
  464.694100 204321.000000 4
  481.161100 1297509.000000 25
//